FMO DATABASE

FMODB ID: 3N2RL

Calculation Name: 1XQR-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XQR

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NZL4

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	270
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3490619.940863
FMO2-HF: Nuclear repulsion	3381711.600475
FMO2-HF: Total energy	-108908.340388
FMO2-MP2: Total energy	-109213.471234

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:82:ACE )

Summations of interaction energy for fragment #1(A:82:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.538	1.427	-0.005	-0.36	-0.524	0

Interaction energy analysis for fragmet #1(A:82:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.011

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	A	84	ARG	1	0.850	0.920	3.836	2.379	3.176	-0.005	-0.340	-0.452
4	A	85	GLY	0	0.037	0.045	6.869	0.342	0.342	0.000	0.000	0.000
5	A	86	GLN	0	-0.014	-0.007	8.311	0.029	0.029	0.000	0.000	0.000
6	A	87	ARG	1	0.865	0.907	8.377	0.030	0.030	0.000	0.000	0.000
7	A	88	GLY	0	0.028	0.000	10.564	-0.022	-0.022	0.000	0.000	0.000
8	A	89	GLU	-1	-0.783	-0.882	12.176	-0.409	-0.409	0.000	0.000	0.000
9	A	90	VAL	0	0.025	0.009	7.277	-0.022	-0.022	0.000	0.000	0.000
10	A	91	GLU	-1	-0.853	-0.919	10.448	-0.217	-0.217	0.000	0.000	0.000
11	A	92	GLN	0	0.017	0.026	12.934	0.032	0.032	0.000	0.000	0.000
12	A	93	MET	0	0.027	0.026	11.935	-0.023	-0.023	0.000	0.000	0.000
13	A	94	LYS	1	0.909	0.942	7.275	0.653	0.653	0.000	0.000	0.000
14	A	95	SER	0	-0.061	-0.029	13.417	0.058	0.058	0.000	0.000	0.000
15	A	96	CYS	0	0.000	0.010	16.895	0.035	0.035	0.000	0.000	0.000
16	A	97	LEU	0	0.002	0.000	13.046	0.025	0.025	0.000	0.000	0.000
17	A	98	ARG	1	0.926	0.960	13.679	0.238	0.238	0.000	0.000	0.000
18	A	99	VAL	0	0.051	0.030	18.612	0.020	0.020	0.000	0.000	0.000
19	A	100	LEU	0	-0.010	0.012	19.388	0.014	0.014	0.000	0.000	0.000
20	A	101	SER	0	-0.021	-0.003	18.461	0.018	0.018	0.000	0.000	0.000
21	A	102	GLN	0	-0.018	0.010	20.834	0.025	0.025	0.000	0.000	0.000
22	A	103	PRO	0	-0.033	-0.009	24.012	-0.004	-0.004	0.000	0.000	0.000
23	A	104	MET	0	0.017	0.007	27.152	-0.004	-0.004	0.000	0.000	0.000
24	A	105	PRO	0	0.024	0.010	29.964	0.005	0.005	0.000	0.000	0.000
25	A	106	PRO	0	-0.019	0.000	31.916	0.002	0.002	0.000	0.000	0.000
26	A	107	THR	0	-0.033	-0.023	34.258	0.003	0.003	0.000	0.000	0.000
27	A	108	ALA	0	-0.021	-0.004	36.014	0.000	0.000	0.000	0.000	0.000
28	A	109	GLY	0	0.019	0.021	38.063	0.002	0.002	0.000	0.000	0.000
29	A	110	GLU	-1	-0.936	-0.979	39.068	-0.050	-0.050	0.000	0.000	0.000
30	A	111	ALA	0	-0.021	-0.015	39.029	-0.003	-0.003	0.000	0.000	0.000
31	A	112	GLU	-1	-0.859	-0.949	35.572	-0.052	-0.052	0.000	0.000	0.000
32	A	113	GLN	0	-0.004	0.007	34.285	-0.009	-0.009	0.000	0.000	0.000
33	A	114	ALA	0	0.012	0.005	33.915	-0.006	-0.006	0.000	0.000	0.000
34	A	115	ALA	0	-0.014	-0.001	33.462	-0.005	-0.005	0.000	0.000	0.000
35	A	116	ASP	-1	-0.721	-0.851	29.394	-0.101	-0.101	0.000	0.000	0.000
36	A	117	GLN	0	-0.076	-0.056	29.166	-0.007	-0.007	0.000	0.000	0.000
37	A	118	GLN	0	0.006	-0.005	29.534	-0.009	-0.009	0.000	0.000	0.000
38	A	119	GLU	-1	-0.947	-0.955	26.538	-0.101	-0.101	0.000	0.000	0.000
39	A	120	ARG	1	0.773	0.857	24.992	0.099	0.099	0.000	0.000	0.000
40	A	121	GLU	-1	-0.902	-0.971	24.955	-0.112	-0.112	0.000	0.000	0.000
41	A	122	GLY	0	0.065	0.038	25.942	-0.008	-0.008	0.000	0.000	0.000
42	A	123	ALA	0	-0.009	-0.022	20.905	-0.014	-0.014	0.000	0.000	0.000
43	A	124	LEU	0	-0.060	-0.045	21.035	-0.024	-0.024	0.000	0.000	0.000
44	A	125	GLU	-1	-0.874	-0.932	22.050	-0.141	-0.141	0.000	0.000	0.000
45	A	126	LEU	0	0.026	0.027	19.903	-0.008	-0.008	0.000	0.000	0.000
46	A	127	LEU	0	-0.046	-0.028	15.974	-0.031	-0.031	0.000	0.000	0.000
47	A	128	ALA	0	-0.029	-0.017	18.116	-0.026	-0.026	0.000	0.000	0.000
48	A	129	ASP	-1	-0.894	-0.935	20.403	-0.186	-0.186	0.000	0.000	0.000
49	A	130	LEU	0	-0.041	-0.034	14.845	-0.015	-0.015	0.000	0.000	0.000
50	A	131	CYS	0	-0.101	-0.059	15.912	-0.057	-0.057	0.000	0.000	0.000
51	A	132	GLU	-1	-0.886	-0.935	16.974	-0.178	-0.178	0.000	0.000	0.000
52	A	133	ASN	0	-0.022	0.013	14.476	-0.027	-0.027	0.000	0.000	0.000
53	A	134	MET	0	0.033	-0.008	15.054	-0.054	-0.054	0.000	0.000	0.000
54	A	135	ASP	-1	-0.903	-0.945	10.309	-0.552	-0.552	0.000	0.000	0.000
55	A	136	ASN	0	-0.043	-0.035	10.337	-0.127	-0.127	0.000	0.000	0.000
56	A	137	ALA	0	0.045	0.033	11.727	-0.078	-0.078	0.000	0.000	0.000
57	A	138	ALA	0	0.027	0.007	9.914	0.008	0.008	0.000	0.000	0.000
58	A	139	ASP	-1	-0.785	-0.906	6.838	-2.277	-2.277	0.000	0.000	0.000
59	A	140	PHE	0	0.030	-0.002	8.714	0.037	0.037	0.000	0.000	0.000
60	A	141	CYS	0	-0.096	-0.045	11.914	0.081	0.081	0.000	0.000	0.000
61	A	142	GLN	0	0.019	0.024	4.085	0.429	0.521	0.000	-0.020	-0.072
62	A	143	LEU	0	-0.072	-0.034	7.703	0.073	0.073	0.000	0.000	0.000
63	A	144	SER	0	-0.019	-0.011	10.253	0.153	0.153	0.000	0.000	0.000
64	A	145	GLY	0	0.033	0.017	13.349	0.066	0.066	0.000	0.000	0.000
65	A	146	MET	0	0.038	0.016	15.369	0.060	0.060	0.000	0.000	0.000
66	A	147	HIS	0	0.015	0.002	15.073	0.018	0.018	0.000	0.000	0.000
67	A	148	LEU	0	-0.018	0.002	17.947	0.033	0.033	0.000	0.000	0.000
68	A	149	LEU	0	0.049	0.004	19.140	0.026	0.026	0.000	0.000	0.000
69	A	150	VAL	0	-0.051	-0.024	21.358	0.024	0.024	0.000	0.000	0.000
70	A	151	GLY	0	-0.029	-0.014	22.360	0.017	0.017	0.000	0.000	0.000
71	A	152	ARG	1	0.870	0.938	23.189	0.140	0.140	0.000	0.000	0.000
72	A	153	TYR	0	-0.038	-0.037	22.768	0.013	0.013	0.000	0.000	0.000
73	A	154	LEU	0	-0.003	-0.001	25.498	0.009	0.009	0.000	0.000	0.000
74	A	155	GLU	-1	-0.842	-0.901	27.915	-0.083	-0.083	0.000	0.000	0.000
75	A	156	ALA	0	0.039	0.045	28.722	0.006	0.006	0.000	0.000	0.000
76	A	157	GLY	0	0.050	0.024	30.594	0.004	0.004	0.000	0.000	0.000
77	A	158	ALA	0	0.039	0.029	32.338	0.004	0.004	0.000	0.000	0.000
78	A	159	ALA	0	0.033	-0.004	32.146	-0.007	-0.007	0.000	0.000	0.000
79	A	160	GLY	0	-0.009	-0.005	32.180	-0.005	-0.005	0.000	0.000	0.000
80	A	161	LEU	0	0.054	0.038	27.089	-0.008	-0.008	0.000	0.000	0.000
81	A	162	ARG	1	0.783	0.889	27.795	0.075	0.075	0.000	0.000	0.000
82	A	163	TRP	0	-0.021	-0.017	28.539	-0.010	-0.010	0.000	0.000	0.000
83	A	164	ARG	1	0.831	0.915	25.985	0.111	0.111	0.000	0.000	0.000
84	A	165	ALA	0	0.050	0.030	23.928	-0.016	-0.016	0.000	0.000	0.000
85	A	166	ALA	0	-0.019	-0.020	24.002	-0.012	-0.012	0.000	0.000	0.000
86	A	167	GLN	0	0.036	0.004	25.394	0.007	0.007	0.000	0.000	0.000
87	A	168	LEU	0	0.024	0.027	18.600	-0.006	-0.006	0.000	0.000	0.000
88	A	169	ILE	0	0.002	-0.005	20.775	-0.019	-0.019	0.000	0.000	0.000
89	A	170	GLY	0	-0.008	-0.005	21.581	-0.007	-0.007	0.000	0.000	0.000
90	A	171	THR	0	-0.019	-0.011	20.181	0.003	0.003	0.000	0.000	0.000
91	A	172	CYS	0	-0.043	-0.007	17.004	-0.027	-0.027	0.000	0.000	0.000
92	A	173	SER	0	-0.047	-0.028	18.103	-0.007	-0.007	0.000	0.000	0.000
93	A	174	GLN	0	0.055	0.026	20.344	0.012	0.012	0.000	0.000	0.000
94	A	175	ASN	0	-0.023	-0.018	21.338	-0.011	-0.011	0.000	0.000	0.000
95	A	176	VAL	0	0.058	0.036	15.735	-0.006	-0.006	0.000	0.000	0.000
96	A	177	ALA	0	0.028	0.013	19.094	-0.008	-0.008	0.000	0.000	0.000
97	A	178	ALA	0	0.069	0.022	15.351	0.001	0.001	0.000	0.000	0.000
98	A	179	ILE	0	-0.019	-0.007	14.159	-0.005	-0.005	0.000	0.000	0.000
99	A	180	GLN	0	-0.015	-0.013	17.238	0.021	0.021	0.000	0.000	0.000
100	A	181	GLU	-1	-0.922	-0.956	19.462	-0.126	-0.126	0.000	0.000	0.000
101	A	182	GLN	0	-0.016	-0.007	13.052	0.004	0.004	0.000	0.000	0.000
102	A	183	VAL	0	0.004	-0.018	18.304	0.013	0.013	0.000	0.000	0.000
103	A	184	LEU	0	-0.054	-0.023	20.608	0.017	0.017	0.000	0.000	0.000
104	A	185	GLY	0	-0.016	-0.002	21.590	0.014	0.014	0.000	0.000	0.000
105	A	186	LEU	0	-0.050	-0.021	17.730	0.009	0.009	0.000	0.000	0.000
106	A	187	GLY	0	-0.020	0.000	22.176	0.006	0.006	0.000	0.000	0.000
107	A	188	ALA	0	0.022	0.007	23.740	0.006	0.006	0.000	0.000	0.000
108	A	189	LEU	0	0.036	0.019	25.739	0.007	0.007	0.000	0.000	0.000
109	A	190	ARG	1	0.970	0.996	28.742	0.075	0.075	0.000	0.000	0.000
110	A	191	LYS	1	0.843	0.904	26.903	0.108	0.108	0.000	0.000	0.000
111	A	192	LEU	0	0.044	0.024	26.306	0.004	0.004	0.000	0.000	0.000
112	A	193	LEU	0	0.032	0.019	30.372	0.004	0.004	0.000	0.000	0.000
113	A	194	ARG	1	0.851	0.911	31.787	0.085	0.085	0.000	0.000	0.000
114	A	195	LEU	0	-0.022	0.006	30.233	0.004	0.004	0.000	0.000	0.000
115	A	196	LEU	0	0.013	0.009	34.207	0.004	0.004	0.000	0.000	0.000
116	A	197	ASP	-1	-0.873	-0.928	35.855	-0.053	-0.053	0.000	0.000	0.000
117	A	198	ARG	1	0.919	0.950	37.924	0.058	0.058	0.000	0.000	0.000
118	A	199	ASP	-1	-0.797	-0.881	35.423	-0.078	-0.078	0.000	0.000	0.000
119	A	200	ALA	0	0.032	0.017	38.145	0.002	0.002	0.000	0.000	0.000
120	A	201	CYS	0	-0.072	-0.005	35.904	0.001	0.001	0.000	0.000	0.000
121	A	202	ASP	-1	-0.797	-0.919	37.597	-0.064	-0.064	0.000	0.000	0.000
122	A	203	THR	0	-0.063	-0.048	33.277	-0.002	-0.002	0.000	0.000	0.000
123	A	204	VAL	0	0.027	-0.005	32.360	-0.006	-0.006	0.000	0.000	0.000
124	A	205	ARG	1	0.894	0.946	33.001	0.059	0.059	0.000	0.000	0.000
125	A	206	VAL	0	-0.033	-0.017	33.713	-0.002	-0.002	0.000	0.000	0.000
126	A	207	LYS	1	0.882	0.954	29.277	0.111	0.111	0.000	0.000	0.000
127	A	208	ALA	0	0.042	0.021	29.480	-0.008	-0.008	0.000	0.000	0.000
128	A	209	LEU	0	-0.025	-0.002	30.409	-0.003	-0.003	0.000	0.000	0.000
129	A	210	PHE	0	-0.016	0.005	25.606	0.002	0.002	0.000	0.000	0.000
130	A	211	ALA	0	0.058	0.012	25.884	-0.004	-0.004	0.000	0.000	0.000
131	A	212	ILE	0	-0.022	-0.020	26.884	-0.003	-0.003	0.000	0.000	0.000
132	A	213	SER	0	-0.023	-0.020	29.328	0.002	0.002	0.000	0.000	0.000
133	A	214	CYS	0	-0.042	-0.020	24.571	0.001	0.001	0.000	0.000	0.000
134	A	215	LEU	0	-0.030	-0.003	22.882	-0.006	-0.006	0.000	0.000	0.000
135	A	216	VAL	0	-0.018	-0.019	26.086	0.005	0.005	0.000	0.000	0.000
136	A	217	ARG	1	0.931	0.986	29.040	0.092	0.092	0.000	0.000	0.000
137	A	218	GLU	-1	-0.935	-0.954	26.298	-0.086	-0.086	0.000	0.000	0.000
138	A	219	GLN	0	-0.018	-0.008	23.430	0.008	0.008	0.000	0.000	0.000
139	A	220	GLU	-1	-0.778	-0.902	27.500	-0.062	-0.062	0.000	0.000	0.000
140	A	221	ALA	0	0.035	0.012	26.765	0.005	0.005	0.000	0.000	0.000
141	A	222	GLY	0	0.048	0.013	28.026	0.001	0.001	0.000	0.000	0.000
142	A	223	LEU	0	0.005	0.010	28.603	0.003	0.003	0.000	0.000	0.000
143	A	224	LEU	0	0.050	0.024	31.655	0.004	0.004	0.000	0.000	0.000
144	A	225	GLN	0	-0.061	-0.029	28.165	-0.001	-0.001	0.000	0.000	0.000
145	A	226	PHE	0	0.019	0.008	31.994	0.002	0.002	0.000	0.000	0.000
146	A	227	LEU	0	0.000	0.009	33.445	0.003	0.003	0.000	0.000	0.000
147	A	228	ARG	1	0.862	0.908	31.128	0.065	0.065	0.000	0.000	0.000
148	A	229	LEU	0	-0.118	-0.051	31.342	0.002	0.002	0.000	0.000	0.000
149	A	230	ASP	-1	-0.827	-0.883	35.940	-0.050	-0.050	0.000	0.000	0.000
150	A	231	GLY	0	0.014	0.003	36.187	0.000	0.000	0.000	0.000	0.000
151	A	232	PHE	0	0.041	0.003	37.130	-0.001	-0.001	0.000	0.000	0.000
152	A	233	SER	0	0.003	-0.022	39.957	0.002	0.002	0.000	0.000	0.000
153	A	234	VAL	0	-0.088	-0.026	37.025	0.001	0.001	0.000	0.000	0.000
154	A	235	LEU	0	-0.007	-0.006	36.838	0.000	0.000	0.000	0.000	0.000
155	A	236	MET	0	0.039	0.016	39.844	0.001	0.001	0.000	0.000	0.000
156	A	237	ARG	1	0.910	0.946	41.639	0.052	0.052	0.000	0.000	0.000
157	A	238	ALA	0	-0.039	-0.016	39.975	0.001	0.001	0.000	0.000	0.000
158	A	239	MET	0	-0.047	-0.008	42.028	0.000	0.000	0.000	0.000	0.000
159	A	240	GLN	0	-0.004	0.008	44.313	0.003	0.003	0.000	0.000	0.000
160	A	241	GLN	0	-0.026	-0.008	43.181	0.001	0.001	0.000	0.000	0.000
161	A	242	GLN	0	0.047	0.008	46.405	0.000	0.000	0.000	0.000	0.000
162	A	243	VAL	0	-0.002	0.026	41.861	0.001	0.001	0.000	0.000	0.000
163	A	244	GLN	0	0.115	0.021	43.563	0.000	0.000	0.000	0.000	0.000
164	A	245	LYS	1	0.924	0.974	36.657	0.074	0.074	0.000	0.000	0.000
165	A	246	LEU	0	0.015	0.006	37.612	-0.003	-0.003	0.000	0.000	0.000
166	A	247	LYS	1	0.917	0.995	40.021	0.044	0.044	0.000	0.000	0.000
167	A	248	VAL	0	0.062	0.025	40.582	0.000	0.000	0.000	0.000	0.000
168	A	249	LYS	1	0.907	0.946	35.644	0.075	0.075	0.000	0.000	0.000
169	A	250	SER	0	-0.007	-0.015	37.428	-0.003	-0.003	0.000	0.000	0.000
170	A	251	ALA	0	0.036	0.017	38.889	0.000	0.000	0.000	0.000	0.000
171	A	252	PHE	0	0.043	0.032	34.997	-0.001	-0.001	0.000	0.000	0.000
172	A	253	LEU	0	-0.045	-0.018	33.396	-0.001	-0.001	0.000	0.000	0.000
173	A	254	LEU	0	0.041	-0.001	36.698	0.000	0.000	0.000	0.000	0.000
174	A	255	GLN	0	0.065	0.046	39.399	0.000	0.000	0.000	0.000	0.000
175	A	256	ASN	0	-0.036	-0.036	35.250	0.002	0.002	0.000	0.000	0.000
176	A	257	LEU	0	-0.048	-0.026	33.496	0.000	0.000	0.000	0.000	0.000
177	A	258	LEU	0	-0.025	-0.019	36.786	0.002	0.002	0.000	0.000	0.000
178	A	259	VAL	0	-0.048	-0.003	38.397	0.002	0.002	0.000	0.000	0.000
179	A	260	GLY	0	0.001	-0.002	35.460	0.002	0.002	0.000	0.000	0.000
180	A	261	HIS	1	0.814	0.920	32.387	0.066	0.066	0.000	0.000	0.000
181	A	262	PRO	0	0.039	0.015	37.587	0.001	0.001	0.000	0.000	0.000
182	A	263	GLU	-1	-0.858	-0.941	36.753	-0.048	-0.048	0.000	0.000	0.000
183	A	264	HIS	0	-0.027	-0.010	36.051	0.004	0.004	0.000	0.000	0.000
184	A	265	LYS	1	0.919	0.981	41.300	0.038	0.038	0.000	0.000	0.000
185	A	266	GLY	0	0.035	0.015	44.531	0.001	0.001	0.000	0.000	0.000
186	A	267	THR	0	-0.002	-0.010	42.356	0.002	0.002	0.000	0.000	0.000
187	A	268	LEU	0	0.025	0.006	41.265	0.000	0.000	0.000	0.000	0.000
188	A	269	CYS	0	-0.048	-0.009	45.099	0.001	0.001	0.000	0.000	0.000
189	A	270	SER	0	0.007	0.001	47.971	0.002	0.002	0.000	0.000	0.000
190	A	271	MET	0	-0.092	-0.029	42.449	0.000	0.000	0.000	0.000	0.000
191	A	272	GLY	0	0.024	0.035	47.843	0.000	0.000	0.000	0.000	0.000
192	A	273	MET	0	-0.038	-0.022	43.560	-0.001	-0.001	0.000	0.000	0.000
193	A	274	VAL	0	0.050	0.017	48.275	-0.001	-0.001	0.000	0.000	0.000
194	A	275	GLN	0	0.092	0.034	51.166	-0.001	-0.001	0.000	0.000	0.000
195	A	276	GLN	0	-0.037	-0.016	48.516	-0.001	-0.001	0.000	0.000	0.000
196	A	277	LEU	0	0.008	-0.001	45.796	-0.001	-0.001	0.000	0.000	0.000
197	A	278	VAL	0	0.029	0.014	49.847	0.000	0.000	0.000	0.000	0.000
198	A	279	ALA	0	-0.006	-0.006	52.716	0.001	0.001	0.000	0.000	0.000
199	A	280	LEU	0	-0.044	-0.027	47.291	0.000	0.000	0.000	0.000	0.000
200	A	281	VAL	0	0.026	0.034	51.570	0.000	0.000	0.000	0.000	0.000
201	A	282	ARG	1	0.859	0.937	53.588	0.028	0.028	0.000	0.000	0.000
202	A	283	THR	0	-0.124	-0.068	52.356	0.000	0.000	0.000	0.000	0.000
203	A	284	GLU	-1	-0.906	-0.955	54.387	-0.031	-0.031	0.000	0.000	0.000
204	A	285	HIS	0	-0.058	-0.041	53.091	-0.001	-0.001	0.000	0.000	0.000
205	A	286	SER	0	0.001	-0.013	49.424	-0.001	-0.001	0.000	0.000	0.000
206	A	287	PRO	0	0.061	0.012	46.369	0.000	0.000	0.000	0.000	0.000
207	A	288	PHE	0	-0.042	-0.025	44.617	-0.002	-0.002	0.000	0.000	0.000
208	A	289	HIS	0	0.024	0.015	46.518	-0.001	-0.001	0.000	0.000	0.000
209	A	290	GLU	-1	-0.861	-0.916	44.913	-0.046	-0.046	0.000	0.000	0.000
210	A	291	HIS	0	-0.014	-0.023	42.046	-0.001	-0.001	0.000	0.000	0.000
211	A	292	VAL	0	-0.059	-0.022	44.812	0.000	0.000	0.000	0.000	0.000
212	A	293	LEU	0	-0.001	-0.007	47.013	0.001	0.001	0.000	0.000	0.000
213	A	294	GLY	0	0.050	0.034	45.686	0.001	0.001	0.000	0.000	0.000
214	A	295	ALA	0	-0.062	-0.036	43.893	0.000	0.000	0.000	0.000	0.000
215	A	296	LEU	0	0.026	0.001	45.211	0.001	0.001	0.000	0.000	0.000
216	A	297	CYS	0	0.010	0.023	47.908	0.002	0.002	0.000	0.000	0.000
217	A	298	SER	0	-0.029	-0.005	43.169	0.002	0.002	0.000	0.000	0.000
218	A	299	LEU	0	-0.044	-0.031	45.556	0.001	0.001	0.000	0.000	0.000
219	A	300	VAL	0	0.025	0.022	47.709	0.001	0.001	0.000	0.000	0.000
220	A	301	THR	0	-0.068	-0.038	47.553	0.002	0.002	0.000	0.000	0.000
221	A	302	ASP	-1	-0.916	-0.952	48.019	-0.030	-0.030	0.000	0.000	0.000
222	A	303	PHE	0	-0.039	-0.037	47.781	0.000	0.000	0.000	0.000	0.000
223	A	304	PRO	0	0.048	0.015	50.690	0.000	0.000	0.000	0.000	0.000
224	A	305	GLN	0	-0.039	-0.028	50.299	0.000	0.000	0.000	0.000	0.000
225	A	306	GLY	0	0.093	0.046	51.299	0.000	0.000	0.000	0.000	0.000
226	A	307	VAL	0	-0.007	-0.006	52.045	0.000	0.000	0.000	0.000	0.000
227	A	308	ARG	1	0.882	0.932	54.890	0.024	0.024	0.000	0.000	0.000
228	A	309	GLU	-1	-0.873	-0.937	52.960	-0.027	-0.027	0.000	0.000	0.000
229	A	310	CYS	0	-0.038	-0.022	53.551	0.000	0.000	0.000	0.000	0.000
230	A	311	ARG	1	0.825	0.902	56.447	0.022	0.022	0.000	0.000	0.000
231	A	312	GLU	-1	-0.925	-0.938	58.747	-0.022	-0.022	0.000	0.000	0.000
232	A	313	PRO	0	0.000	-0.014	60.975	0.000	0.000	0.000	0.000	0.000
233	A	314	GLU	-1	-0.981	-0.987	61.086	-0.024	-0.024	0.000	0.000	0.000
234	A	315	LEU	0	-0.033	0.008	55.757	-0.001	-0.001	0.000	0.000	0.000
235	A	316	GLY	0	0.034	0.012	60.042	-0.001	-0.001	0.000	0.000	0.000
236	A	317	LEU	0	-0.025	-0.017	55.476	0.000	0.000	0.000	0.000	0.000
237	A	318	GLU	-1	-0.791	-0.899	59.435	-0.021	-0.021	0.000	0.000	0.000
238	A	319	GLU	-1	-0.931	-0.959	61.699	-0.022	-0.022	0.000	0.000	0.000
239	A	320	LEU	0	-0.040	-0.017	56.867	0.000	0.000	0.000	0.000	0.000
240	A	321	LEU	0	0.006	-0.011	55.350	-0.001	-0.001	0.000	0.000	0.000
241	A	322	ARG	1	0.857	0.923	59.026	0.022	0.022	0.000	0.000	0.000
242	A	323	HIS	0	0.026	0.026	61.635	0.001	0.001	0.000	0.000	0.000
243	A	324	ARG	1	0.821	0.925	54.893	0.031	0.031	0.000	0.000	0.000
244	A	325	CYS	0	0.034	0.007	58.424	0.000	0.000	0.000	0.000	0.000
245	A	326	GLN	0	0.010	0.010	59.627	0.000	0.000	0.000	0.000	0.000
246	A	327	LEU	0	-0.058	-0.026	58.221	0.000	0.000	0.000	0.000	0.000
247	A	328	LEU	0	-0.004	-0.013	54.431	0.000	0.000	0.000	0.000	0.000
248	A	329	GLN	0	-0.035	-0.005	57.816	0.000	0.000	0.000	0.000	0.000
249	A	330	GLN	0	-0.069	-0.041	60.118	0.000	0.000	0.000	0.000	0.000
250	A	331	HIS	0	-0.026	0.017	55.937	0.000	0.000	0.000	0.000	0.000
251	A	332	GLU	-1	-0.955	-0.985	53.664	-0.031	-0.031	0.000	0.000	0.000
252	A	333	GLU	-1	-0.915	-0.960	50.964	-0.034	-0.034	0.000	0.000	0.000
253	A	334	TYR	0	-0.056	-0.038	50.512	-0.002	-0.002	0.000	0.000	0.000
254	A	335	GLN	0	0.060	0.022	51.796	0.000	0.000	0.000	0.000	0.000
255	A	336	GLU	-1	-0.896	-0.930	45.052	-0.044	-0.044	0.000	0.000	0.000
256	A	337	GLU	-1	-0.801	-0.914	49.531	-0.035	-0.035	0.000	0.000	0.000
257	A	338	LEU	0	-0.031	-0.012	50.933	0.001	0.001	0.000	0.000	0.000
258	A	339	GLU	-1	-0.850	-0.929	50.284	-0.032	-0.032	0.000	0.000	0.000
259	A	340	PHE	0	-0.038	-0.033	45.428	0.000	0.000	0.000	0.000	0.000
260	A	341	CYS	0	-0.061	-0.035	51.360	0.001	0.001	0.000	0.000	0.000
261	A	342	GLU	-1	-0.889	-0.952	54.785	-0.025	-0.025	0.000	0.000	0.000
262	A	343	LYS	1	0.965	0.988	48.330	0.034	0.034	0.000	0.000	0.000
263	A	344	LEU	0	-0.034	-0.028	51.837	0.001	0.001	0.000	0.000	0.000
264	A	345	LEU	0	-0.012	-0.012	54.951	0.001	0.001	0.000	0.000	0.000
265	A	346	GLN	0	-0.012	-0.007	56.845	0.000	0.000	0.000	0.000	0.000
266	A	347	THR	0	-0.057	-0.015	53.699	0.001	0.001	0.000	0.000	0.000
267	A	348	CYS	0	-0.049	-0.024	55.667	0.000	0.000	0.000	0.000	0.000
268	A	349	PHE	0	-0.016	-0.012	58.485	0.001	0.001	0.000	0.000	0.000
269	A	350	SER	0	-0.085	-0.014	61.715	0.001	0.001	0.000	0.000	0.000
270	A	351	NME	0	0.048	0.028	61.690	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:82:ACE )